1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

C24H29N7O3 — CID 53236823

IUPAC1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
SMILESC[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1COC2(C)C
InChIInChI=1S/C24H29N7O3/c1-15-13-33-10-9-31(15)22-19-14-34-24(2,3)20(19)28-21(29-22)16-5-7-17(8-6-16)26-23(32)27-18-11-25-30(4)12-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H2,26,27,32)/t15-/m0/s1
InChIKeyNIVQDDVZJRCEDJ-HNNXBMFYSA-N
MW463.54 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea

1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 53236823) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID53236823
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea
SMILESC[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1COC2(C)C
InChIInChI=1S/C24H29N7O3/c1-15-13-33-10-9-31(15)22-19-14-34-24(2,3)20(19)28-21(29-22)16-5-7-17(8-6-16)26-23(32)27-18-11-25-30(4)12-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H2,26,27,32)/t15-/m0/s1
InChIKeyNIVQDDVZJRCEDJ-HNNXBMFYSA-N
XLogP3.51
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea (CID 53236823) is 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)nc2c1COC2(C)C.
What is the InChIKey of 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is NIVQDDVZJRCEDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-15-13-33-10-9-31(15)22-19-14-34-24(2,3)20(19)28-21(29-22)16-5-7-17(8-6-16)26-23(32)27-18-11-25-30(4)12-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H2,26,27,32)/t15-/m0/s1.
What are the key properties of 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea?
1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 463.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7,7-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 53236823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).